SELF_CONSISTENT | |
SELF_CONSISTENT | |
Use self_consistent method | |
This optional keyword expects a logical. Default value: T
This keyword cites following reference: [Elstner1998] | |
ORTHOGONAL_BASIS | |
ORTHOGONAL_BASIS | |
Assume orthogonal basis set | |
This optional keyword expects a logical. Default value: F | |
DO_EWALD | |
DO_EWALD | |
Use Ewald type method instead of direct sum for Coulomb interaction | |
This optional keyword expects a logical | |
This keyword behaves as a switch T . Default value: F | |
DISPERSION | |
DISPERSION | |
Use dispersion correction | |
This optional keyword expects a logical | |
This keyword behaves as a switch T
. Default value: F
This keyword cites following reference: [Zhechkov2005] | |
HB_SR_GAMMA | |
HB_SR_GAMMA | |
Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds. | |
This optional keyword expects a logical | |
This keyword behaves as a switch T
. Default value: F
This keyword cites following reference: [Hu2007] | |
EPS_DISP | |
EPS_DISP | |
Define accuracy of dispersion interaction | |
This optional keyword expects a real. Default value: 1.0000000000000000E-04 |